trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C30H32F2N4O3 — CID 121457543

IUPACtrans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)nccn23)CC[C@]1(C)C(=O)O
InChIInChI=1S/C30H32F2N4O3/c1-28(2)21(12-13-29(28,3)27(37)38)26-35-22(23-25(33)34-14-15-36(23)26)17-8-10-19(11-9-17)30(4,39)20-7-5-6-18(16-20)24(31)32/h5-11,14-16,21,24,39H,12-13H2,1-4H3,(H2,33,34)(H,37,38)/t21-,29+,30+/m0/s1
InChIKeyIXKGSENIBWVWIY-AUMPPRDSSA-N
MW534.61 g/mol
LogP6.17
Rot. Bonds6

About trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 121457543) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID121457543
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)nccn23)CC[C@]1(C)C(=O)O
InChIInChI=1S/C30H32F2N4O3/c1-28(2)21(12-13-29(28,3)27(37)38)26-35-22(23-25(33)34-14-15-36(23)26)17-8-10-19(11-9-17)30(4,39)20-7-5-6-18(16-20)24(31)32/h5-11,14-16,21,24,39H,12-13H2,1-4H3,(H2,33,34)(H,37,38)/t21-,29+,30+/m0/s1
InChIKeyIXKGSENIBWVWIY-AUMPPRDSSA-N
XLogP6.17
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid with MolForge

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Related Compounds

3-[8-Amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44468332
US10087188, Example 46
CID 90283189
US10087188, Example 13
CID 121454977
US10087188, Example 80
CID 121455652
US10087188, Example 154
CID 121455673
US10087188, Example 65
CID 121455892
cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclohexane-1-carboxylic acid
CID 137649218
trans-(1R,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1-propan-2-ylcyclopentane-1-carboxylic acid
CID 137655281
1-[4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-hydroxy-4,4,4-trifluoro-3-phenylbutan-1-one
CID 10789529
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-phenylethanol
CID 44539387
US10087188, Example 37
CID 121455568

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 121457543) is trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)nccn23)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is IXKGSENIBWVWIY-AUMPPRDSSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-28(2)21(12-13-29(28,3)27(37)38)26-35-22(23-25(33)34-14-15-36(23)26)17-8-10-19(11-9-17)30(4,39)20-7-5-6-18(16-20)24(31)32/h5-11,14-16,21,24,39H,12-13H2,1-4H3,(H2,33,34)(H,37,38)/t21-,29+,30+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 534.61 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121457543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).